CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6574_t1 (2912)

Formula C₂₆H₃₇O₄

MW 413.58

InChIKey DTKGCHNGNFOERR-BHHKJQAKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 6.237

PSA 71.44

MR 124.998

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.29687

PM7_Total_Energy_ev -4877.00527

PM7_Electronic_Energy_ev -47621.51175

PM7_Dipole_Debye 5.73378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.871

PM7_LUMO_Energy_ev 3.605

PM7_COSMO_Area_square_ang 430.17

PM7_COSMO_Volue_cubic_ang 573.59

PM7_Electron_Affinity_ev -3.605

PM7_Ionization_Energy_ev 4.871

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -0.633

PM7_Electronigativity_ev 0.633

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 0.047273360075507316

OPENEYE_Name (6~{S})-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3,5-dioxo-cyclohexen-1-olate

SMILES C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)[O-])C(=O)CC(C)C

Canonical_SMILES CC(=CC[C@H]1C(=C(C(=O)CC(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)C

InChI 1/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,28H,10,13-15H2,1-8H3/p-1/fC26H37O4/h28h/q-1

InChI_3D 1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,28H,10,13-15H2,1-8H3/t20-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,6,22,7,8,23,24,25,10,11,12,26,2,9,1,3,4,5,13,28,29,30,27/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s2;s1;;;;s1;d6;d7;d8;s4s5;s10;s10;s11;s11;s12;s12;;;s2s6;s7s13;s8s13;s9;s20s21s25;d5;d9;s3;d4;s2;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-2.7073,.5223,0;2.6857,3.5856,0;3.7039,.654,0;.8675,-1.4975,0;-3.3516,1.2871,0;3.6712,3.7554,0;4.0441,-.2863,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;4.311,2.9868,0;4.0169,4.6937,0;5.0286,-.4619,0;3.3998,-1.0511,0;-.3646,-3.3635,0;-1.7306,-2.9975,0;-1.7228,.6979,0;2.34,2.6473,0;2.7195,.8296,0;.0015,-1.9975,0;-.8646,-2.4975,0;2.6003,-.5013,0;1.7335,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;-.1729,1.4744,0;-2.8774,.0522,0;2.3658,3.9699,0;4.0261,1.0364,0;-4.4238,1.6038,0;-4.2482,.6193,0;-4.8283,1.0237,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;5.1164,.0303,0;4.9408,-.9542,0;5.5208,-.5497,0;3.7822,-1.3733,0;3.0777,-1.4335,0;3.0174,-.729,0;.0685,-3.1135,0;-.7976,-3.6135,0;-.1146,-3.7965,0;-1.4806,-3.4305,0;-1.9806,-2.5645,0;-2.1636,-3.2475,0;-1.635,.2057,0;-1.8106,1.1902,0;2.8092,2.4744,0;1.8708,2.8202,0;2.6317,.3374,0;2.8073,1.3218,0;.2515,-2.4305,0;-.2485,-1.5645,0;-1.1146,-2.0645,0;

Duplicates ChEBI6574_t1;ChEBI134343_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.sdf

Formula	C₂₆H₃₇O₄
MW	413.58
InChIKey	DTKGCHNGNFOERR-BHHKJQAKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	6.237
PSA	71.44
MR	124.998
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.29687
PM7_Total_Energy_ev	-4877.00527
PM7_Electronic_Energy_ev	-47621.51175
PM7_Dipole_Debye	5.73378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.871
PM7_LUMO_Energy_ev	3.605
PM7_COSMO_Area_square_ang	430.17
PM7_COSMO_Volue_cubic_ang	573.59
PM7_Electron_Affinity_ev	-3.605
PM7_Ionization_Energy_ev	4.871
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-0.633
PM7_Electronigativity_ev	0.633
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	0.047273360075507316
OPENEYE_Name	(6~{S})-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3,5-dioxo-cyclohexen-1-olate
SMILES	C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)[O-])C(=O)CC(C)C
Canonical_SMILES	CC(=CC[C@H]1C(=C(C(=O)CC(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)C
InChI	1/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,28H,10,13-15H2,1-8H3/p-1/fC26H37O4/h28h/q-1
InChI_3D	1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,28H,10,13-15H2,1-8H3/t20-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,6,22,7,8,23,24,25,10,11,12,26,2,9,1,3,4,5,13,28,29,30,27/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s2;s1;;;;s1;d6;d7;d8;s4s5;s10;s10;s11;s11;s12;s12;;;s2s6;s7s13;s8s13;s9;s20s21s25;d5;d9;s3;d4;s2;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-2.7073,.5223,0;2.6857,3.5856,0;3.7039,.654,0;.8675,-1.4975,0;-3.3516,1.2871,0;3.6712,3.7554,0;4.0441,-.2863,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;4.311,2.9868,0;4.0169,4.6937,0;5.0286,-.4619,0;3.3998,-1.0511,0;-.3646,-3.3635,0;-1.7306,-2.9975,0;-1.7228,.6979,0;2.34,2.6473,0;2.7195,.8296,0;.0015,-1.9975,0;-.8646,-2.4975,0;2.6003,-.5013,0;1.7335,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;-.1729,1.4744,0;-2.8774,.0522,0;2.3658,3.9699,0;4.0261,1.0364,0;-4.4238,1.6038,0;-4.2482,.6193,0;-4.8283,1.0237,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;5.1164,.0303,0;4.9408,-.9542,0;5.5208,-.5497,0;3.7822,-1.3733,0;3.0777,-1.4335,0;3.0174,-.729,0;.0685,-3.1135,0;-.7976,-3.6135,0;-.1146,-3.7965,0;-1.4806,-3.4305,0;-1.9806,-2.5645,0;-2.1636,-3.2475,0;-1.635,.2057,0;-1.8106,1.1902,0;2.8092,2.4744,0;1.8708,2.8202,0;2.6317,.3374,0;2.8073,1.3218,0;.2515,-2.4305,0;-.2485,-1.5645,0;-1.1146,-2.0645,0;
Duplicates	ChEBI6574_t1;ChEBI134343_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6574_t1.sdf